3-diethoxyphosphoryl-8-iodo-7-methyl-4-(4-nitrophenyl)pyrazolo[5,1-c][1,2,4]triazine

C16H17IN5O5P — CID 15401278

IUPAC3-diethoxyphosphoryl-8-iodo-7-methyl-4-(4-nitrophenyl)pyrazolo[5,1-c][1,2,4]triazine
SMILESCCOP(=O)(OCC)c1nnc2c(I)c(C)nn2c1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H17IN5O5P/c1-4-26-28(25,27-5-2)16-14(11-6-8-12(9-7-11)22(23)24)21-15(18-19-16)13(17)10(3)20-21/h6-9H,4-5H2,1-3H3
InChIKeyHVFIXXXYPHSYJD-UHFFFAOYSA-N
MW517.22 g/mol
LogP3.50
Rot. Bonds7

About 3-diethoxyphosphoryl-8-iodo-7-methyl-4-(4-nitrophenyl)pyrazolo[5,1-c][1,2,4]triazine

3-diethoxyphosphoryl-8-iodo-7-methyl-4-(4-nitrophenyl)pyrazolo[5,1-c][1,2,4]triazine (PubChem CID 15401278) has the molecular formula C16H17IN5O5P and a molecular weight of 517.22 g/mol. Its IUPAC name is 3-diethoxyphosphoryl-8-iodo-7-methyl-4-(4-nitrophenyl)pyrazolo[5,1-c][1,2,4]triazine.

Molecular Properties

Compound Name3-diethoxyphosphoryl-8-iodo-7-methyl-4-(4-nitrophenyl)pyrazolo[5,1-c][1,2,4]triazine
PubChem CID15401278
Molecular FormulaC16H17IN5O5P
Molecular Weight517.22 g/mol
Exact Mass517.00
IUPAC Name3-diethoxyphosphoryl-8-iodo-7-methyl-4-(4-nitrophenyl)pyrazolo[5,1-c][1,2,4]triazine
SMILESCCOP(=O)(OCC)c1nnc2c(I)c(C)nn2c1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H17IN5O5P/c1-4-26-28(25,27-5-2)16-14(11-6-8-12(9-7-11)22(23)24)21-15(18-19-16)13(17)10(3)20-21/h6-9H,4-5H2,1-3H3
InChIKeyHVFIXXXYPHSYJD-UHFFFAOYSA-N
XLogP3.50
TPSA121.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.22
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-diethoxyphosphoryl-8-iodo-7-methyl-4-(4-nitrophenyl)pyrazolo[5,1-c][1,2,4]triazine?
The IUPAC name of 3-diethoxyphosphoryl-8-iodo-7-methyl-4-(4-nitrophenyl)pyrazolo[5,1-c][1,2,4]triazine (CID 15401278) is 3-diethoxyphosphoryl-8-iodo-7-methyl-4-(4-nitrophenyl)pyrazolo[5,1-c][1,2,4]triazine.
What is the SMILES notation for 3-diethoxyphosphoryl-8-iodo-7-methyl-4-(4-nitrophenyl)pyrazolo[5,1-c][1,2,4]triazine?
The canonical SMILES for 3-diethoxyphosphoryl-8-iodo-7-methyl-4-(4-nitrophenyl)pyrazolo[5,1-c][1,2,4]triazine is CCOP(=O)(OCC)c1nnc2c(I)c(C)nn2c1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-diethoxyphosphoryl-8-iodo-7-methyl-4-(4-nitrophenyl)pyrazolo[5,1-c][1,2,4]triazine?
The InChIKey is HVFIXXXYPHSYJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17IN5O5P/c1-4-26-28(25,27-5-2)16-14(11-6-8-12(9-7-11)22(23)24)21-15(18-19-16)13(17)10(3)20-21/h6-9H,4-5H2,1-3H3.
What are the key properties of 3-diethoxyphosphoryl-8-iodo-7-methyl-4-(4-nitrophenyl)pyrazolo[5,1-c][1,2,4]triazine?
3-diethoxyphosphoryl-8-iodo-7-methyl-4-(4-nitrophenyl)pyrazolo[5,1-c][1,2,4]triazine has a molecular weight of 517.22 g/mol, XLogP of 3.50, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-diethoxyphosphoryl-8-iodo-7-methyl-4-(4-nitrophenyl)pyrazolo[5,1-c][1,2,4]triazine is sourced from PubChem (CID 15401278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).